ID: ALA5282415

Max Phase: Preclinical

Molecular Formula: C19H17N3O3S2

Molecular Weight: 399.50

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2cccs2)cc1

Standard InChI:  InChI=1S/C19H17N3O3S2/c20-27(24,25)16-9-5-14(6-10-16)22-18(19-2-1-11-26-19)12-17(21-22)13-3-7-15(23)8-4-13/h1-11,18,23H,12H2,(H2,20,24,25)

Standard InChI Key:  IPSZZGQBFIICSX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 399.50

Molecular Weight (Monoisotopic): 399.0711

AlogP: 3.46

#Rotatable Bonds: 4

Polar Surface Area: 95.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.06

CX Basic pKa: 3.88

CX LogP: 3.63

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.67

References

1. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V..  (2020)  Recent advancements in the development of bioactive pyrazoline derivatives.,  205  [PMID:32795767] [10.1016/j.ejmech.2020.112666]

Source

Source(1):

• Scientific Literature